2,2,2-trifluoro-N-[[(2S)-1-(4-hydroxyphenyl)-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-N-(2-methylpropyl)ethanesulfonamide

C21H28F3N3O5S3 — CID 66583195

About 2,2,2-trifluoro-N-[[(2S)-1-(4-hydroxyphenyl)-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-N-(2-methylpropyl)ethanesulfonamide

2,2,2-trifluoro-N-[[(2S)-1-(4-hydroxyphenyl)-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-N-(2-methylpropyl)ethanesulfonamide (PubChem CID 66583195) has the molecular formula C21H28F3N3O5S3 and a molecular weight of 555.67 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[[(2S)-1-(4-hydroxyphenyl)-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-N-(2-methylpropyl)ethanesulfonamide.

Molecular Properties

• Compound Name: 2,2,2-trifluoro-N-[[(2S)-1-(4-hydroxyphenyl)-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-N-(2-methylpropyl)ethanesulfonamide
• PubChem CID: 66583195
• Molecular Formula: C21H28F3N3O5S3
• Molecular Weight: 555.67 g/mol
• Exact Mass: 555.11
• IUPAC Name: 2,2,2-trifluoro-N-[[(2S)-1-(4-hydroxyphenyl)-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-N-(2-methylpropyl)ethanesulfonamide
• SMILES: CC(C)CN(C[C@H]1CN(S(=O)(=O)c2cccs2)CCN1c1ccc(O)cc1)S(=O)(=O)CC(F)(F)F
• InChI: InChI=1S/C21H28F3N3O5S3/c1-16(2)12-26(34(29,30)15-21(22,23)24)14-18-13-25(35(31,32)20-4-3-11-33-20)9-10-27(18)17-5-7-19(28)8-6-17/h3-8,11,16,18,28H,9-10,12-15H2,1-2H3/t18-/m1/s1
• InChIKey: MGTDVIFCGVUPSZ-GOSISDBHSA-N
• XLogP: 3.18
• TPSA: 98.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.67
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[[(2S)-1-(4-hydroxyphenyl)-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-N-(2-methylpropyl)ethanesulfonamide?

The IUPAC name of 2,2,2-trifluoro-N-[[(2S)-1-(4-hydroxyphenyl)-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-N-(2-methylpropyl)ethanesulfonamide (CID 66583195) is 2,2,2-trifluoro-N-[[(2S)-1-(4-hydroxyphenyl)-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-N-(2-methylpropyl)ethanesulfonamide.

What is the SMILES notation for 2,2,2-trifluoro-N-[[(2S)-1-(4-hydroxyphenyl)-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-N-(2-methylpropyl)ethanesulfonamide?

The canonical SMILES for 2,2,2-trifluoro-N-[[(2S)-1-(4-hydroxyphenyl)-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-N-(2-methylpropyl)ethanesulfonamide is CC(C)CN(C[C@H]1CN(S(=O)(=O)c2cccs2)CCN1c1ccc(O)cc1)S(=O)(=O)CC(F)(F)F.

What is the InChIKey of 2,2,2-trifluoro-N-[[(2S)-1-(4-hydroxyphenyl)-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-N-(2-methylpropyl)ethanesulfonamide?

The InChIKey is MGTDVIFCGVUPSZ-GOSISDBHSA-N. The full InChI is InChI=1S/C21H28F3N3O5S3/c1-16(2)12-26(34(29,30)15-21(22,23)24)14-18-13-25(35(31,32)20-4-3-11-33-20)9-10-27(18)17-5-7-19(28)8-6-17/h3-8,11,16,18,28H,9-10,12-15H2,1-2H3/t18-/m1/s1.

What are the key properties of 2,2,2-trifluoro-N-[[(2S)-1-(4-hydroxyphenyl)-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-N-(2-methylpropyl)ethanesulfonamide?

2,2,2-trifluoro-N-[[(2S)-1-(4-hydroxyphenyl)-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-N-(2-methylpropyl)ethanesulfonamide has a molecular weight of 555.67 g/mol, XLogP of 3.18, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trifluoro-N-[[(2S)-1-(4-hydroxyphenyl)-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-N-(2-methylpropyl)ethanesulfonamide is sourced from PubChem (CID 66583195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).